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- W2353996045 abstract "The valence delta δYi based on the structural characteristic bonding atom i of mirror and its chemical surroundings of molecular is defined.Based on the adjacency index,a novel molecular structure information connectivity index mQYt is proposed:mQYt=∑∏(δYi)-0.5j.Polychlorinated biphenyls(PCBS),an important kind of toxic pollutant are persistent in the environment and accumulative in many species.Then the molecular structure information connectivity indices 209 polychlorinated biphenyls(PCBS)are calculated.0QY、1QY和3QY cp are easy to be calculated and have good discrimination between isomeric organic compounds.Quantitative structure-retention relationships(QSRR)on gas-chromatography relative retention time(RRT)of polychlorinated biphenyls(PCBS)are proposed respectively by multiple linear regression method with good stability and predictability.It is demonstrated that the method possess the advantage of easy computation and low standard error levels,also clear physical significance.The estimated results with above QSRR models are all better than the relevant achievements of literatures.All these results show that the connectivity index mQYt of edge valence is an important parameter in QSRR studies." @default.
- W2353996045 created "2016-06-24" @default.
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- W2353996045 date "2007-01-01" @default.
- W2353996045 modified "2023-09-25" @default.
- W2353996045 title "Predicting the Relative Retention Time Index (RRT) for Polychlorinated Biphenyls (PCBS) on Stationary Phases Using Novel Definiton of Structural Information Index ~mQ_t~Y" @default.
- W2353996045 hasPublicationYear "2007" @default.
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